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NCID-ZINC01568914

 MMsINC code: MMs02229644
Type: Ionized
Formula: C22H28NO5+
SMILES:   O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1c2c(CCC1[NH+](C)C)cccc2
InChI:   InChI=1/C22H27NO5/c1-23(2)17-11-10-14-8-6-7-9-16(14)20(17)28-22(24)15-12-18(25-3)21(27-5)19(13-15)26-4/h6-9,12-13,17,20H,10-11H2,1-5H3/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.94479  SlogP: 2.16527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760765  Sterimol/B1: 2.34714  Sterimol/B2: 2.45264  Sterimol/B3: 4.70014
  Sterimol/B4: 9.81502  Sterimol/L: 15.8016 
 
 Surface and Volume Properties
  Accessible surface: 673.202  Positive charged surface: 547.813  Negative charged surface: 125.389  Volume: 385.375
  Hydrophobic surface: 600.328  Hydrophilic surface: 72.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02229643
NCID-ZINC01568914